N-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase ID: 555418
• Molecular Formular: C11H22N2O4S
• Molecular Mass: 278.36838
• Monoisotopic Mass: 278.13002819
• SMILES: S(=O)(=O)(NCC(=O)N1CC([C@](CC1)(O)C)(C)C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CNS(=O)(=O)C
• InChI: InChI=1S/C11H22N2O4S/c1-10(2)8-13(6-5-11(10,3)15)9(14)7-12-18(4,16)17/h12,15H,5-8H2,1-4H3/t11-/m0/s1
• InChIKey: MJVYCGXKBAGIMR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}methanesulfonamide
• Synonyms: N-{2-[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]-2-oxoethyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6228822
• LogD (pH = 7.4): -1.6239028
• Log P: -1.6228693
• Molar Refractivity: 67.7856 cm^3
• Polarizability: 27.501574 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -2.33
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2